MMsINC Database Search


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MMsINC code: MMs01598255

Type: Neutral
Formula: C₂₀H₁₅NO₄S

SMILES:

s1cccc1C(=O)COC(=O)c1ccccc1NC(=O)c1ccccc1

InChI:

InChI=1/C20H15NO4S/c22-17(18-11-6-12-26-18)13-25-20(24)15-9-4-5-10-16(15)21-19(23)14-7-2-1-3-8-14/h1-12H,13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.734 kcal/mol

Physical Properties
Molecular Weight: 365.409 g/mol	logS: -5.64252	SlogP: 4.0401	Reactive groups: 0

Topological Properties
Globularity: 0.0121012	Sterimol/B1: 2.496	Sterimol/B2: 2.63697	Sterimol/B3: 2.74681
Sterimol/B4: 10.5993	Sterimol/L: 17.9855

Surface and Volume Properties
Accessible surface: 615.292	Positive charged surface: 306.975	Negative charged surface: 308.318	Volume: 333.625
Hydrophobic surface: 526.052	Hydrophilic surface: 89.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.